Molecule card · MolClass #35476
860742
860742: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 860742Antifungal Pump Inhibitors · compound_name860742Mitochondrial Fusion · compound_name
- MolClass ID
- 35476
- InChIKey
- HTOGVDLZPALUDT-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc1C(=CC(=O)Oc1c(CN2CCOCC2)c3(O))c4ccccc4
- Standard InChI
- InChI=1S/C22H23NO4/c1-2-15-12-18-17(16-6-4-3-5-7-16)13-20(24)27-22(18)19(21(15)25)14-23-8-10-26-11-9-23/h3-7,12-13,25H,2,8-11,14H2,1H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc2)c3cccc(c13)CN4CCOCC4
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.267
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 860742
Mitochondrial Fusion
Dataset #19 · 860742